3-(2-methylpropyl)-1H-pyrazolo[4,3-d]pyrimidine

• ChemBase ID: 171767
• Molecular Formular: C9H12N4
• Molecular Mass: 176.21838
• Monoisotopic Mass: 176.1061964
• SMILES: c1nc2c(cn1)[nH]nc2CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c2c1ncnc2)C
• InChI: InChI=1S/C9H12N4/c1-6(2)3-7-9-8(13-12-7)4-10-5-11-9/h4-6H,3H2,1-2H3,(H,12,13)
• InChIKey: HNNUJGSEFXASSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropyl)-1H-pyrazolo[4,3-d]pyrimidine
• IUPAC Traditional name: 3-(2-methylpropyl)-1H-pyrazolo[4,3-d]pyrimidine
• Synonyms: 3-Isobutyl-1H-pyrazolo[4,3-d]pyrimidine; 3-Isobutylpyrazolo[4,3-d]pyrimidine

Database IDs

• PubChem SID: 164227677
• PubChem CID: 71749540

CALCULATED PROPERTIES

• Acid pKa: 11.546918
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3155885
• LogD (pH = 7.4): 1.322028
• Log P: 1.3221414
• Molar Refractivity: 50.7334 cm^3
• Polarizability: 20.164024 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Off-White Solid
• Melting Point: 182-184°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - I780620

Sildenafil Citrate (S435000) impurity.

REFERENCES

• Baraldi, P.G., et al.: J. Med. Chem., 27, 986 (1984)